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3,655
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3,655 results for “Structural data”
Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102275 (ID: mpro-x0820 / PDB: 5REW)
Raw diffraction data for mpro-x0820 / PDB ID 5REW (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REW) - SARS-CoV-2 main protease in complex with PCM-0102275 (SMILES:CC(NC(=O)CCl)c1cccc2ccccc12) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102425 (ID: mpro-x0749 / PDB: 5REN)
Raw diffraction data for mpro-x0749 / PDB ID 5REN (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REN) - SARS-CoV-2 main protease in complex with PCM-0102425 (SMILES:ClCC(=O)N1CCCC(C1)c2nc3ccccc3s2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102615 (ID: mpro-x0759 / PDB: 5RER)
Raw diffraction data for mpro-x0759 / PDB ID 5RER (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RER) - SARS-CoV-2 main protease in complex with PCM-0102615 (SMILES:Fc1ccc(cc1)C2CN(CCO2)C(=O)CCl) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102201 (ID: mpro-x0755 / PDB: 5REP)
Raw diffraction data for mpro-x0755 / PDB ID 5REP (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REP) - SARS-CoV-2 main protease in complex with PCM-0102201 (SMILES:Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)C(=O)CCl) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102269 (ID: mpro-x0770 / PDB: 5RET)
Raw diffraction data for mpro-x0770 / PDB ID 5RET (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RET) - SARS-CoV-2 main protease in complex with PCM-0102269 (SMILES:ClCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102327 (ID: mpro-x0691 / PDB: 5REK)
Raw diffraction data for mpro-x0691 / PDB ID 5REK (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REK) - SARS-CoV-2 main protease in complex with PCM-0102327 (SMILES:Fc1cccc(c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z111507846 (ID: mpro-x0540 / PDB: 5REH)
Raw diffraction data for mpro-x0540 / PDB ID 5REH (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REH) - SARS-CoV-2 main protease in complex with Z111507846 (SMILES:O=C(NCCC=1C=CN=CC1)NC2CCCCC2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z31432226 (ID: mpro-x0376 / PDB: 5REA)
Raw diffraction data for mpro-x0376 / PDB ID 5REA (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REA) - SARS-CoV-2 main protease in complex with Z31432226 (SMILES:O=C(N1CCCCCC1)C=2C=CC=3OCOC3C2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z1129283193 (ID: mpro-x0107 / PDB: 5RE4)
Raw diffraction data for mpro-x0107 / PDB ID 5RE4 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE4) - SARS-CoV-2 main protease in complex with Z1129283193 (SMILES:CC(=O)NC=1C=NC=CC1C) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z2737076969 (ID: mpro-x0350 / PDB: 5RE8)
Raw diffraction data for mpro-x0350 / PDB ID 5RE8 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE8) - SARS-CoV-2 main protease in complex with Z2737076969 (SMILES:FC=1C=CC=C(CNCC2=CC=CO2)C1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z45617795 (ID: mpro-x0072 / PDB: 5R7Y)
Raw diffraction data for mpro-x0072 / PDB ID 5R7Y (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R7Y) - SARS-CoV-2 main protease in complex with Z45617795 (SMILES:CS(=O)(=O)NCCC=1C=CC=CC1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z1220452176 (ID: mpro-x0104 / PDB: 5R7Z)
Raw diffraction data for mpro-x0104 / PDB ID 5R7Z (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R7Z) - SARS-CoV-2 main protease in complex with Z1220452176 (SMILES:CC(=O)NCCC1=CNC=2C=CC(F)=CC12) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Raw diffraction data for structure of SARS-CoV-2 main protease with Z979145504 (ID: mpro-x1235 / PDB: 5RFC)
Raw diffraction data for mpro-x1235 / PDB ID 5RFC (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFC) - SARS-CoV-2 main protease in complex with Z979145504 (SMILES:COC(=O)NC=1SC(C)=NC1C=2C=CC=CC2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Input data for the analysis of changes in functional structures of Japanese tree species by species loss simulation
<p>The dataset was used in Kusumoto, Shiono & Kubota (2020). It includes functional structure indices (community means, functional richness, and Rao's quadratic entropy) for 514 Japanese timber and non-timber tree species at 10-km grid cell level. The community means were based on specific leaf area and leaf nitrogen content, respectively. Functional richness and Rao's Q were based on wood density and tree height. There functional metrics were calculated for the observed species assemblages and simulated assemblages at 10-km grid cell level. The simulated assemblages were computed by removing species in each grid cell at 5 levels of species loss (10%, 20%, 30%, 40% and 50%) with two scenarios: random loss and ordered loss depending on species successional niche score (i.e. later successinal species are preferentially lost). See "README" sheet for detailed explanations of the contents.</p> <p>Kusumoto, Shiono & Kubota (2020) Ethnobotany-informed trait ecology: measuring vulnerability of timber provisioning services across forest biomes in Japan. Biodiversity and Conservation. DOI: 10.1007/s10531-020-01974-y</p>
Fine-Grained Activities of Daily Living Data with Structural Vibration and Electrical Load Sensing
<p>Fine-grained non-intrusive monitoring of activities of daily living (ADL) enables various smart building applications, including ADL pattern assessments for older adults at risk for loss of safety or independence. We utilize structural vibration sensing and electrical load sensing to acquire multiple fine-grained kitchen activities under a lab structure setting.</p> <p>Each file contains the following values:<br> -RawData: time series of data for each channel (vibration on the table, vibration on the floor, load)<br> -Label: manually fine-grained labels of events<br> -Table: detected events start/stop index for vibration sensor on the table<br> -Floor: detected events start/stop index for vibration sensor on the floor<br> -Load: detected events start/stop index for load sensor<br> <br> Label notation:<br> 1 -- operating the kettle<br> 2 -- kettle on<br> 3 -- operating the microwave<br> 4 -- microwave on<br> 5 -- put things on the stove<br> 6 -- operating with stove<br> 7 -- stove on<br> 8 -- operating vacuum<br> 9 -- sweep floor<br> 10 -- walking/step<br> 11 -- miscellaneous<br> 12 -- synchronization signal (knock on the floor)<br> 13 -- vacant<br> 14 -- microwave door open</p>
Code and data for: Network-based protein structural classification
<p>Code and data related to the research article titled, "Network-based protein structural classification".</p> <p>More information about the code and the data is available at https://nd.edu/~cone/NETPCLASS/</p>
Supplementary data for article 'Estimating and abstracting the 3D structure of feline bones using neural networks on X-ray (2D) images'
<p>3D DICOM volumes (CT scans) of feline femora, PNGs generated from them as DRRs using MeVisLab, and STLs generated from the DICOM volumes with MIMICS or MeshLab. Software to work with these files can be found at http://doi.org/10.5281/zenodo.3829423</p>
DATA SET FOR PUBLICATION: Structure Determination of Hen Egg-White Lysozyme Aggregates Adsorbed to Lipid/Water and Air/Water Interfaces
<p>The data set collected for the publication: "Structure Determination of Hen Egg-White Lysozyme Aggregates Adsorbed to Lipid/Water and Air/Water Interfaces" (<a href="https://doi.org/10.1021/acs.langmuir.9b03826">https://doi.org/10.1021/acs.langmuir.9b03826</a>).</p>
Extended Data: Structure-dependence of the atomic-scale mechanisms of Pt electrooxidation and dissolution
<p><strong>Abstract:</strong></p> <p>Platinum dissolution and restructuring due to surface oxidation are primary degradation mechanisms that limit the lifetime of Pt-based electrocatalysts for electrochemical energy conversion. Here, we studied well-defined Pt(100) and Pt(111) electrode surfaces by in situ high-energy surface X-ray diffraction, on-line inductively coupled plasma mass spectrometry, and density functional theory calculations, to elucidate the atomic-scale mechanisms of these processes. The locations of the extracted Pt atoms after Pt(100) oxidation reveal distinct differences from the Pt(111) case, which explains the different surface stability. The evolution of a specific stripe oxide structure on Pt(100) produces unstable surface atoms which are prone to dissolution and restructuring, leading to one order of magnitude higher dissolution rates.</p> <p><strong>Contents of this repository:</strong></p> <p><strong>1. SXRD data:</strong></p> <p>The experiments for the acquisition of the raw SXRD data were performed at the the European Synchrotron Radiation Facility, Grenoble, France at the beamlines ID31 and ID03. We thank H. Isern and T. Dufrane for the help during the SXRD experiments.</p> <ul> <li>tomo_tomo.spec is the file with the X-ray diffraction metadata for the CTR scans. It is a plain text file.</li> <li>Each HESXRD dataset is saved in a folder, which denotes the potential (e.g. 1V0.zip). The png-image files are previews of the corresponding dataset. The individual raw cbf files can be opened by pyMCA or silx. From python, the images can be accessed using the fabio library.</li> <li>calibration.zip contains the pyFAI calibration files and a list with indexed Bragg reflections for the UB matrix calculation</li> <li>CTRs_parameters.zip contains the averaged CTR structure factors used for the structual analysis as well as files with the atomic coordinates of the refined structural model.</li> <li>steps.zip contains the full datasets from the potential step experiments in Fig. 1e.</li> </ul> <p><strong>2. DFT:</strong></p> <ul> <li>CONTCARs.zip contains the atomic coordinates of the optimized computational models.</li> </ul> <p> </p> <p> </p>
Data from: The contribution of hybridization to range‐wide population genetic structure in a Pacific coastal dune plant
<p>Premise of the study: Interspecific hybridization can cause genetic structure across species ranges if the mating system and degree of sympatry/parapatry with close relatives varies geographically. The coastal dune endemic <em>Camissoniopsis cheiranthifolia</em> (Onagraceae) exhibits genetic subdivisions across its range, some of which are associated with shifts in mating system from outcrossing to selfing, while others are not. For instance, strong differentiation between large-flowered, self-incompatible (LF-SI) and large-flowered, self-compatible (LF-SC) populations occurs without much reduction in outcrossing or obvious barriers to gene flow. We hypothesized that LF-SI diverged from LF-SC via hybridization with the predominantly inland SI sister species <em>C. bistort</em>a.</p> <p>Methods: We analyzed spatial proximity using 1460 herbarium records, and genetic variation at 12 microsatellites assayed for 805 and 404 individuals from 32 <em>C. cheiranthifolia</em> and 18 <em>C. bistorta</em> populations, respectively. We also assayed nine chloroplast microsatellites for 124 and 111 individuals from 27 and 19 populations, respectively. </p> <p>Key results: Closer parapatry was associated with unexpectedly high genetic continuity between LF-SI <em>C. cheiranthifolia</em> and <em>C. bistorta</em>. LF-SI genotypes clustered with <em>C. bistorta</em> exclusive of other <em>C. cheiranthifolia</em> genotypes. Similarly, pairwise FST among SI <em>C. cheiranthifolia</em> and <em>C. bistorta</em>, adjusted for geographic proximity, was not higher between heterospecific than conspecific populations. </p> <p>Conclusions: The lack of genetic differentiation between LF-SI <em>C. cheiranthifolia</em> and <em>C. bistorta</em> populations, even those located away from the zone of parapatry, suggests that LF-SI <em>C. cheiranthifolia</em> instead of hybridizing with <em>C. bistorta</em> is rather an ecotype of <em>C. bistorta</em> that has adapted to coastal dune habitat independent of other lineages in <em>C. cheiranthifolia</em> proper.</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.